8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

C15H25N6O4+ — CID 6996086

IUPAC8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(N2CC[NH+](CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H24N6O4/c1-18-12-11(13(23)17-15(18)24)21(8-10-25-2)14(16-12)20-5-3-19(4-6-20)7-9-22/h22H,3-10H2,1-2H3,(H,17,23,24)/p+1
InChIKeyPVZVPLFEIYWXEV-UHFFFAOYSA-O
MW353.40 g/mol
LogP-3.23
Rot. Bonds6

About 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 6996086) has the molecular formula C15H25N6O4+ and a molecular weight of 353.40 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
PubChem CID6996086
Molecular FormulaC15H25N6O4+
Molecular Weight353.40 g/mol
Exact Mass353.19
IUPAC Name8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(N2CC[NH+](CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H24N6O4/c1-18-12-11(13(23)17-15(18)24)21(8-10-25-2)14(16-12)20-5-3-19(4-6-20)7-9-22/h22H,3-10H2,1-2H3,(H,17,23,24)/p+1
InChIKeyPVZVPLFEIYWXEV-UHFFFAOYSA-O
XLogP-3.23
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-3.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione
CID 7459866
1-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 3151075
8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 6958548
7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
CID 6965336
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 3759439
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485634
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
7-(2-hydrazinylethyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 5128003

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (CID 6996086) is 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is COCCn1c(N2CC[NH+](CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is PVZVPLFEIYWXEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N6O4/c1-18-12-11(13(23)17-15(18)24)21(8-10-25-2)14(16-12)20-5-3-19(4-6-20)7-9-22/h22H,3-10H2,1-2H3,(H,17,23,24)/p+1.
What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 353.40 g/mol, XLogP of -3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 6996086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).